data_oae4135d_sq
_audit_creation_date               2018-12-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
;
# end Validation Reply Form
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C80 H60 O38 Th6'
_chemical_formula_sum              'C80 H60 O38 Th6'
_chemical_formula_weight           3021.52
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Th' 'Th' -7.2400 8.8979
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'tetragonal'
_space_group_IT_number             131
_space_group_name_H-M_alt          'P 42/m m c'
_space_group_name_Hall             '-P 4c 2'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 '-y, x, z+1/2'
 'y, -x, z+1/2'
 '-x, y, -z'
 'x, -y, -z'
 'y, x, -z+1/2'
 '-y, -x, -z+1/2'
 '-x, -y, -z'
 'x, y, -z'
 'y, -x, -z-1/2'
 '-y, x, -z-1/2'
 'x, -y, z'
 '-x, y, z'
 '-y, -x, z-1/2'
 'y, x, z-1/2'

_cell_length_a                     23.8076(11)
_cell_length_b                     23.8076(11)
_cell_length_c                     19.7236(10)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       11179.4(12)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9618
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        27.022
_cell_measurement_theta_min        2.174
_shelx_estimated_absorpt_T_max     0.825
_shelx_estimated_absorpt_T_min     0.645
_exptl_absorpt_coefficient_mu      4.011
_exptl_absorpt_correction_T_max    0.6200
_exptl_absorpt_correction_T_min    0.5370
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0762 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.8661.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      0.898
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plank
_exptl_crystal_F_000               2768
_exptl_crystal_size_max            0.12
_exptl_crystal_size_mid            0.05
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0771
_diffrn_reflns_av_unetI/netI       0.0186
_diffrn_reflns_Laue_measured_fraction_full  0.978
_diffrn_reflns_Laue_measured_fraction_max  0.978
_diffrn_reflns_limit_h_max         30
_diffrn_reflns_limit_h_min         -30
_diffrn_reflns_limit_k_max         30
_diffrn_reflns_limit_k_min         -29
_diffrn_reflns_limit_l_max         25
_diffrn_reflns_limit_l_min         -23
_diffrn_reflns_number              189411
_diffrn_reflns_point_group_measured_fraction_full  0.978
_diffrn_reflns_point_group_measured_fraction_max  0.978
_diffrn_reflns_theta_full          27.050
_diffrn_reflns_theta_max           27.050
_diffrn_reflns_theta_min           1.913
_diffrn_ambient_temperature        100(2)
_diffrn_detector                   'Bruker PHOTON-100 area detector'
_diffrn_detector_area_resol_mean   10.4
_diffrn_detector_type              'CMOS area detector'
_diffrn_measured_fraction_theta_full  0.978
_diffrn_measured_fraction_theta_max  0.978
_diffrn_measurement_device         'three-circle diffractometer'
_diffrn_measurement_device_type    'Bruker D8 QUEST'
_diffrn_measurement_method         'ω and φ scans'
_diffrn_radiation_monochromator    'mirror optics'
_diffrn_radiation_probe            X-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'microfocus sealed X-ray tube'
_diffrn_source_type                'Incoatec I\ms'
_diffrn_special_details            ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  5383
_reflns_number_total               6486
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT+ Ver. 8.38A (Bruker-AXS, 2016)'
_computing_data_collection         'Bruker APEX3 v2016.5-0 (Bruker, 2016)'
_computing_data_reduction          'SAINT+ Ver. 8.38A (Bruker-AXS, 2016)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL (Sheldrick, 2008)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           1.178
_refine_diff_density_min           -1.376
_refine_diff_density_rms           0.109
_refine_ls_extinction_coef         0.00039(4)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref     1.043
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       154
_refine_ls_number_reflns           6486
_refine_ls_number_restraints       66
_refine_ls_R_factor_all            0.0408
_refine_ls_R_factor_gt             0.0318
_refine_ls_restrained_S_all        1.096
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0457P)²+30.0915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0836
_refine_ls_wR_factor_ref           0.0893
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C8-C4 = C14-C12
 1.54 with sigma of 0.01
 C13-C13_$1
 1.5 with sigma of 0.01
 C9-C10
 1.48 with sigma of 0.015
 C11-C10
 1.39 with sigma of 0.015
 C12-C11
 1.39 with sigma of 0.015
 C13-C12
 1.39 with sigma of 0.015
 C11-C14 \\sim C13-C14
 with sigma of 0.015
3. Restrained planarity
 C9, C10, C11, C12, C13, C14
 with sigma of 0.01
4. Rigid bond restraints
 C4, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(O5)
\\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
6. Others
 Fixed Sof: C11(0.5) H11(0.5) C12(0.5) H12(0.25) C14(0.25) H14A(0.25)
 H14B(0.25) H14C(0.25) O6(0.25)
 Fixed Uiso: C14(0.25)
7.a Riding coordinates:
 C11(H11), C12(H12), C14(H14A,H14B,H14C)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7)
7.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Th1 Th 0.000000 0.41763(2) 0.40061(2) 0.03689(9) Uani 1 2 d S T P . .
 Th2 Th 0.11512(2) 0.500000 0.500000 0.02217(9) Uani 1 4 d S T P . .
 O1 O 0.0561(3) 0.5804(3) 0.500000 0.095(3) Uani 1 2 d S T P . .
 O2 O 0.0544(3) 0.500000 0.4068(4) 0.085(2) Uani 1 2 d S T P . .
 O3 O 0.16320(14) 0.43515(16) 0.4213(2) 0.0576(10) Uani 1 1 d . . . . .
 O4 O 0.09447(18) 0.3902(2) 0.3654(2) 0.0868(16) Uani 1 1 d . . . . .
 C1 C 0.1453(3) 0.4008(3) 0.3788(3) 0.0703(17) Uani 1 1 d . U . . .
 C2 C 0.1872(3) 0.3682(3) 0.3385(4) 0.084(2) Uani 1 1 d . U . . .
 C3 C 0.2429(3) 0.3720(3) 0.3503(5) 0.100(3) Uani 1 1 d . U . . .
 H3 H 0.255646 0.397579 0.383924 0.120 Uiso 1 1 calc R . . . .
 C4 C 0.2827(4) 0.3401(4) 0.3153(5) 0.120(3) Uani 1 1 d D U . . .
 C5 C 0.2634(4) 0.3032(4) 0.2674(5) 0.120(3) Uani 1 1 d . U . . .
 C6 C 0.2056(5) 0.2988(5) 0.2519(6) 0.163(5) Uani 1 1 d . U . . .
 H6 H 0.193013 0.273840 0.217485 0.195 Uiso 1 1 calc R . . . .
 C7 C 0.1670(4) 0.3319(4) 0.2882(5) 0.145(4) Uani 1 1 d . U . . .
 H7 H 0.127893 0.329723 0.278833 0.174 Uiso 1 1 calc R . . . .
 C8 C 0.3451(5) 0.3415(9) 0.3415(9) 0.300(9) Uani 1 1 d D U . . .
 H8A H 0.350092 0.373483 0.372136 0.450 Uiso 1 1 calc GR . . . .
 H8B H 0.370721 0.345245 0.302843 0.450 Uiso 1 1 calc GR . . . .
 H8C H 0.353427 0.306551 0.365820 0.450 Uiso 1 1 calc GR . . . .
 O5 O 0.000000 0.4516(3) 0.2824(3) 0.0823(19) Uani 1 2 d S TU P . .
 C9 C 0.000000 0.500000 0.2557(8) 0.086(4) Uiso 1 4 d DS T P . .
 C10 C 0.000000 0.500000 0.1798(8) 0.114(6) Uiso 1 4 d DS T P . .
 C11 C 0.0171(5) 0.4520(6) 0.1445(7) 0.113(6) Uiso 0.5 1 d D . . . .
 H11 H 0.028473 0.418904 0.168634 0.135 Uiso 0.5 1 d R . . . .
 C12 C 0.0168(5) 0.4530(6) 0.0729(7) 0.125(7) Uiso 0.5 1 d D . . . .
 H12 H 0.033790 0.422842 0.048190 0.149 Uiso 0.25 1 d R . . . .
 C13 C 0.000000 0.500000 0.0381(3) 0.153(9) Uiso 1 4 d DS T P . .
 C14 C 0.0358(10) 0.3996(8) 0.0358(10) 0.250 Uiso 0.25 1 d D . . . .
 H14A H 0.033772 0.403248 -0.012771 0.375 Uiso 0.25 1 d R . . . .
 H14B H 0.074422 0.398268 0.049549 0.375 Uiso 0.25 1 d R . . . .
 H14C H 0.017252 0.365688 0.049479 0.375 Uiso 0.25 1 d R . . . .
 O6 O 0.2261(7) 0.5114(13) 0.5153(14) 0.128(11) Uiso 0.25 1 d . . . . .
 O7 O 0.000000 0.3332(4) 0.3071(6) 0.157(5) Uani 1 2 d S T P . .
 O8 O 0.000000 0.3213(3) 0.4265(6) 0.148(4) Uani 1 2 d S T P . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Th1 Th1 3.9209(5) 10_556 ?
 Th1 Th2 3.8988(3) 9_566 ?
 Th1 Th2 3.8988(3) . ?
 Th1 O1 2.373(4) 13_565 ?
 Th1 O1 2.373(4) 9_566 ?
 Th1 O2 2.353(3) 2_565 ?
 Th1 O2 2.353(3) . ?
 Th1 O4 2.443(4) 14 ?
 Th1 O4 2.443(4) . ?
 Th1 O5 2.468(6) . ?
 Th1 O7 2.728(7) . ?
 Th1 O8 2.349(7) . ?
 Th2 O1 2.374(5) . ?
 Th2 O1 2.374(5) 13_565 ?
 Th2 O2 2.339(5) . ?
 Th2 O2 2.339(5) 10_556 ?
 Th2 O3 2.470(3) 10_556 ?
 Th2 O3 2.470(3) 6_566 ?
 Th2 O3 2.470(3) 13_565 ?
 Th2 O3 2.470(3) . ?
 Th2 O6 2.674(17) 13_565 ?
 Th2 O6 2.674(17) 10_556 ?
 Th2 O6 2.674(17) 6_566 ?
 Th2 O6 2.674(17) . ?
 O3 C1 1.246(8) . ?
 O4 C1 1.265(8) . ?
 C1 C2 1.493(7) . ?
 C2 C3 1.351(10) . ?
 C2 C7 1.398(11) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.398(9) . ?
 C4 C5 1.368(12) . ?
 C4 C8 1.574(9) . ?
 C5 C5 1.504(13) 7 ?
 C5 C6 1.414(13) . ?
 C6 H6 0.9500 . ?
 C6 C7 1.408(10) . ?
 C7 H7 0.9500 . ?
 C8 H8A 0.9800 . ?
 C8 H8B 0.9800 . ?
 C8 H8C 0.9800 . ?
 O5 C9 1.266(9) . ?
 C9 C10 1.498(13) . ?
 C10 C11 1.398(11) 13_565 ?
 C10 C11 1.398(11) 2_565 ?
 C10 C11 1.398(11) . ?
 C10 C11 1.398(11) 14 ?
 C11 C11 0.81(2) 14 ?
 C11 H11 0.9600 . ?
 C11 C12 1.412(12) . ?
 C12 H12 0.9583 . ?
 C12 C13 1.372(11) . ?
 C12 C14 1.536(10) . ?
 C13 C13 1.502(10) 5 ?
 C14 C14 1.41(4) 10 ?
 C14 H14A 0.9625 . ?
 C14 H14B 0.9595 . ?
 C14 H14C 0.9588 . ?
 O6 O6 0.81(6) 6_566 ?
 O6 O6 0.54(6) 13_565 ?
 O6 O6 0.60(5) 10_556 ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 Th2 Th1 Th1 59.812(4) 9_566 10_556 ?
 Th2 Th1 Th1 59.812(4) . 10_556 ?
 Th2 Th1 Th2 89.329(7) . 9_566 ?
 O1 Th1 Th1 34.29(13) 9_566 10_556 ?
 O1 Th1 Th1 34.29(13) 13_565 10_556 ?
 O1 Th1 Th2 34.79(14) 9_566 9_566 ?
 O1 Th1 Th2 88.30(19) 9_566 . ?
 O1 Th1 Th2 34.79(14) 13_565 . ?
 O1 Th1 Th2 88.30(19) 13_565 9_566 ?
 O1 Th1 O1 68.5(3) 13_565 9_566 ?
 O1 Th1 O4 139.36(16) 13_565 14 ?
 O1 Th1 O4 73.9(2) 9_566 14 ?
 O1 Th1 O4 73.9(2) 13_565 . ?
 O1 Th1 O4 139.36(16) 9_566 . ?
 O1 Th1 O5 140.71(13) 9_566 . ?
 O1 Th1 O5 140.71(13) 13_565 . ?
 O1 Th1 O7 125.0(3) 9_566 . ?
 O1 Th1 O7 125.0(3) 13_565 . ?
 O2 Th1 Th1 87.03(19) . 10_556 ?
 O2 Th1 Th1 87.03(19) 2_565 10_556 ?
 O2 Th1 Th2 86.65(18) 2_565 . ?
 O2 Th1 Th2 33.69(14) . . ?
 O2 Th1 Th2 86.66(18) . 9_566 ?
 O2 Th1 Th2 33.69(14) 2_565 9_566 ?
 O2 Th1 O1 68.3(2) . 13_565 ?
 O2 Th1 O1 104.5(3) 2_565 13_565 ?
 O2 Th1 O1 104.5(3) . 9_566 ?
 O2 Th1 O1 68.3(2) 2_565 9_566 ?
 O2 Th1 O2 66.8(3) 2_565 . ?
 O2 Th1 O4 138.07(16) 2_565 . ?
 O2 Th1 O4 74.4(2) . . ?
 O2 Th1 O4 138.07(16) . 14 ?
 O2 Th1 O4 74.4(2) 2_565 14 ?
 O2 Th1 O5 77.0(2) 2_565 . ?
 O2 Th1 O5 77.0(2) . . ?
 O2 Th1 O7 130.5(3) 2_565 . ?
 O2 Th1 O7 130.5(3) . . ?
 O4 Th1 Th1 106.53(12) 14 10_556 ?
 O4 Th1 Th1 106.53(12) . 10_556 ?
 O4 Th1 Th2 68.29(10) . . ?
 O4 Th1 Th2 157.61(10) 14 . ?
 O4 Th1 Th2 157.61(10) . 9_566 ?
 O4 Th1 Th2 68.29(10) 14 9_566 ?
 O4 Th1 O4 134.1(2) 14 . ?
 O4 Th1 O5 79.56(14) 14 . ?
 O4 Th1 O5 79.56(14) . . ?
 O4 Th1 O7 67.10(10) 14 . ?
 O4 Th1 O7 67.10(10) . . ?
 O5 Th1 Th1 160.86(17) . 10_556 ?
 O5 Th1 Th2 108.07(11) . 9_566 ?
 O5 Th1 Th2 108.07(11) . . ?
 O5 Th1 O7 66.6(3) . . ?
 O7 Th1 Th1 132.5(3) . 10_556 ?
 O7 Th1 Th2 135.282(14) . 9_566 ?
 O7 Th1 Th2 135.282(14) . . ?
 O8 Th1 Th1 77.5(3) . 10_556 ?
 O8 Th1 Th2 112.4(2) . . ?
 O8 Th1 Th2 112.4(2) . 9_566 ?
 O8 Th1 O1 80.8(3) . 9_566 ?
 O8 Th1 O1 80.8(3) . 13_565 ?
 O8 Th1 O2 143.34(16) . . ?
 O8 Th1 O2 143.34(16) . 2_565 ?
 O8 Th1 O4 78.53(17) . . ?
 O8 Th1 O4 78.53(17) . 14 ?
 O8 Th1 O5 121.7(4) . . ?
 O8 Th1 O7 55.1(4) . . ?
 O1 Th2 O1 107.4(4) . 13_565 ?
 O1 Th2 O3 141.08(10) . . ?
 O1 Th2 O3 76.72(19) 13_565 10_556 ?
 O1 Th2 O3 76.72(19) 13_565 . ?
 O1 Th2 O3 141.08(10) 13_565 6_566 ?
 O1 Th2 O3 76.72(19) . 13_565 ?
 O1 Th2 O3 141.08(10) . 10_556 ?
 O1 Th2 O3 76.72(19) . 6_566 ?
 O1 Th2 O3 141.08(10) 13_565 13_565 ?
 O1 Th2 O6 120.2(7) 13_565 6_566 ?
 O1 Th2 O6 120.2(7) . 10_556 ?
 O1 Th2 O6 120.2(7) 13_565 13_565 ?
 O1 Th2 O6 131.8(7) 13_565 10_556 ?
 O1 Th2 O6 131.8(7) . 6_566 ?
 O1 Th2 O6 120.2(7) . . ?
 O1 Th2 O6 131.8(7) . 13_565 ?
 O1 Th2 O6 131.8(7) 13_565 . ?
 O2 Th2 O1 68.55(15) . 13_565 ?
 O2 Th2 O1 68.55(15) . . ?
 O2 Th2 O1 68.55(15) 10_556 13_565 ?
 O2 Th2 O1 68.55(15) 10_556 . ?
 O2 Th2 O2 103.6(4) 10_556 . ?
 O2 Th2 O3 141.28(9) 10_556 . ?
 O2 Th2 O3 141.28(9) . 6_566 ?
 O2 Th2 O3 78.03(18) . . ?
 O2 Th2 O3 78.03(19) . 13_565 ?
 O2 Th2 O3 141.28(9) 10_556 13_565 ?
 O2 Th2 O3 78.03(18) 10_556 10_556 ?
 O2 Th2 O3 78.03(19) 10_556 6_566 ?
 O2 Th2 O3 141.28(9) . 10_556 ?
 O2 Th2 O6 121.5(6) 10_556 . ?
 O2 Th2 O6 134.4(6) 10_556 10_556 ?
 O2 Th2 O6 121.5(6) . 10_556 ?
 O2 Th2 O6 134.4(6) 10_556 6_566 ?
 O2 Th2 O6 134.4(6) . 13_565 ?
 O2 Th2 O6 121.5(6) 10_556 13_565 ?
 O2 Th2 O6 121.5(6) . 6_566 ?
 O2 Th2 O6 134.4(6) . . ?
 O3 Th2 O3 77.8(2) 6_566 13_565 ?
 O3 Th2 O3 77.37(18) 6_566 10_556 ?
 O3 Th2 O3 124.79(18) 6_566 . ?
 O3 Th2 O3 77.37(18) 13_565 . ?
 O3 Th2 O3 77.8(2) 10_556 . ?
 O3 Th2 O3 124.78(18) 13_565 10_556 ?
 O3 Th2 O6 71.1(7) 10_556 10_556 ?
 O3 Th2 O6 71.1(7) 13_565 13_565 ?
 O3 Th2 O6 63.2(5) . 13_565 ?
 O3 Th2 O6 62.3(6) 13_565 6_566 ?
 O3 Th2 O6 53.7(7) 6_566 . ?
 O3 Th2 O6 62.3(6) 10_556 . ?
 O3 Th2 O6 63.2(5) 6_566 10_556 ?
 O3 Th2 O6 53.7(7) 10_556 13_565 ?
 O3 Th2 O6 53.7(7) 13_565 10_556 ?
 O3 Th2 O6 71.1(7) 6_566 6_566 ?
 O3 Th2 O6 62.3(6) . 10_556 ?
 O3 Th2 O6 63.2(5) 13_565 . ?
 O3 Th2 O6 71.1(7) . . ?
 O3 Th2 O6 53.7(7) . 6_566 ?
 O3 Th2 O6 63.2(5) 10_556 6_566 ?
 O3 Th2 O6 62.3(6) 6_566 13_565 ?
 O6 Th2 O6 17.5(14) 13_565 10_556 ?
 O6 Th2 O6 13.0(11) 13_565 6_566 ?
 O6 Th2 O6 11.7(13) 10_556 6_566 ?
 O6 Th2 O6 17.5(14) . 6_566 ?
 O6 Th2 O6 11.7(13) . 13_565 ?
 O6 Th2 O6 13.0(11) . 10_556 ?
 Th1 O1 Th1 111.4(3) 2_565 9_566 ?
 Th1 O1 Th2 110.4(2) 2_565 . ?
 Th1 O1 Th2 110.4(2) 9_566 . ?
 Th1 O2 Th1 112.9(2) 2_565 . ?
 Th2 O2 Th1 112.38(19) . . ?
 Th2 O2 Th1 112.39(19) . 2_565 ?
 C1 O3 Th2 132.4(3) . . ?
 C1 O4 Th1 140.2(4) . . ?
 O3 C1 O4 126.8(5) . . ?
 O3 C1 C2 118.2(6) . . ?
 O4 C1 C2 115.0(6) . . ?
 C3 C2 C1 121.9(6) . . ?
 C3 C2 C7 120.1(6) . . ?
 C7 C2 C1 118.0(7) . . ?
 C2 C3 H3 118.5 . . ?
 C2 C3 C4 122.9(8) . . ?
 C4 C3 H3 118.5 . . ?
 C3 C4 C8 117.8(10) . . ?
 C5 C4 C3 117.6(8) . . ?
 C5 C4 C8 123.9(9) . . ?
 C4 C5 C5 120.5(8) . 7 ?
 C4 C5 C6 121.6(7) . . ?
 C6 C5 C5 117.8(8) . 7 ?
 C5 C6 H6 120.5 . . ?
 C7 C6 C5 119.0(9) . . ?
 C7 C6 H6 120.5 . . ?
 C2 C7 C6 118.8(9) . . ?
 C2 C7 H7 120.6 . . ?
 C6 C7 H7 120.6 . . ?
 C4 C8 H8A 109.5 . . ?
 C4 C8 H8B 109.5 . . ?
 C4 C8 H8C 109.5 . . ?
 H8A C8 H8B 109.5 . . ?
 H8A C8 H8C 109.5 . . ?
 H8B C8 H8C 109.5 . . ?
 C9 O5 Th1 133.7(8) . . ?
 O5 C9 O5 130.9(14) 2_565 . ?
 O5 C9 C10 114.5(7) . . ?
 O5 C9 C10 114.5(7) 2_565 . ?
 C11 C10 C9 119.8(9) . . ?
 C11 C10 C9 119.8(9) 14 . ?
 C11 C10 C9 119.8(9) 13_565 . ?
 C11 C10 C9 119.8(9) 2_565 . ?
 C11 C10 C11 109.6(16) 14 2_565 ?
 C11 C10 C11 120.3(18) . 2_565 ?
 C11 C10 C11 120.3(18) 14 13_565 ?
 C11 C10 C11 109.6(16) . 13_565 ?
 C10 C11 H11 120.4 . . ?
 C10 C11 C12 106.0(13) . 14 ?
 C10 C11 C12 118.8(16) . . ?
 C11 C11 H11 106.4 14 . ?
 C12 C11 H11 125.6 14 . ?
 C12 C11 H11 120.7 . . ?
 C11 C12 H12 129.8 14 . ?
 C11 C12 H12 119.6 . . ?
 C11 C12 C14 117.5(11) . . ?
 C11 C12 C14 111.8(7) . 14 ?
 C11 C12 C14 89.9(11) 14 14 ?
 C12 C12 C11 60.3(7) 14 14 ?
 C12 C12 C11 90.3(4) 14 . ?
 C12 C12 H12 115.0 14 . ?
 C12 C12 C14 107.1(6) 14 . ?
 C13 C12 C11 107.6(12) . 14 ?
 C13 C12 C11 121.1(14) . . ?
 C13 C12 H12 118.6 . . ?
 C13 C12 C14 121.4(11) . . ?
 C13 C12 C14 99.1(10) . 14 ?
 C14 C12 C11 123.2(10) . 14 ?
 C12 C13 C12 119.9(14) 13_565 14 ?
 C12 C13 C12 119.9(14) 2_565 . ?
 C12 C13 C12 109.1(13) 2_565 14 ?
 C12 C13 C12 109.2(13) 13_565 . ?
 C12 C13 C13 120.1(7) 13_565 5 ?
 C12 C13 C13 120.1(7) . 5 ?
 C12 C13 C13 120.1(7) 2_565 5 ?
 C12 C13 C13 120.1(7) 14 5 ?
 C12 C14 H14A 112.6 . . ?
 C12 C14 H14A 106.6 14 . ?
 C12 C14 H14B 122.4 14 . ?
 C12 C14 H14B 100.0 . . ?
 C12 C14 H14C 98.6 14 . ?
 C12 C14 H14C 115.3 . . ?
 C14 C14 C12 118.5(8) 10 . ?
 C14 C14 C12 112.3(6) 10 14 ?
 C14 C14 C14 90.0 10 14 ?
 C14 C14 H14A 87.1 14 . ?
 C14 C14 H14B 106.5 10 . ?
 C14 C14 H14B 163.4 14 . ?
 C14 C14 H14C 106.4 10 . ?
 H14A C14 H14B 109.4 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?

_platon_squeeze_details            ?
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
 1 -0.012 -0.008 -0.036 7737 1283 ' '

_platon_squeeze_void_probe_radius  1.20
_olex2_submission_special_instructions  'No special instructions were received'
_vrf_PLAT201_oae4135d_sq
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          3 Report
RESPONSE: Disordered and partially occupied atoms refined isotropically
;
_vrf_PLAT241_oae4135d_sq
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         O2 Check 
RESPONSE: Reflects mild positional disorder, possibly O2- / OH- disorder, 
which could not be modeled.
;
_vrf_PLAT242_oae4135d_sq
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Th1 Check 
RESPONSE: Th1 Ueq is normal but lower than its neighbors O1 and O2 because of
the mild positional disorder or larger displacive motion of the neighboring
light atoms O1 and O2, which are possibly affected by O2- / OH- disorder.
;
# start Validation Reply Form
_vrf_PLAT245_oae4135d_sq
;
PROBLEM: U(iso) H12       Smaller than U(eq) C14       by      0.101 Ang**2
RESPONSE: H12 is bonded to C12, not to C14 and has a normal U(iso,H) = 1.2x
U(eq,C) dependence to C12.
;
_vrf_PLAT430_oae4135d_sq
;
PROBLEM: Short Inter D...A Contact  O1       ..O1       .       2.67 Ang.  
RESPONSE: Normal intracluster Th6O8 O-O distance.
;
